methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate

Base Information

• Chemical Name: methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
• CAS No.: 264233-05-8
• Molecular Formula: C17H19F2N5O2S
• Molecular Weight: 395.4
• ChEMBL ID: CHEMBL1708510
• Pharos Ligand ID: 111ZANDQF77F
• Mol file: 264233-05-8.mol

Synonyms:264233-05-8;CID 2745687;MLS000834953;methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate;SMR000461569;ML194;methyl 5-{2-[(tert-butylamino)carbothioyl]carbohydrazonoyl}-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylate;MLS003177459;CHEMBL1708510;SCHEMBL19933021;BDBM61632;CHEBI:92113;cid_2745687;1-(2,4-Difluorophenyl)-5-[[2-[[(1,1-dimethylehyl)amino]thioxomethyl]hydrazinylidene]methyl]-1H-pyrazole-4-carboxylic acid methyl ester;Methyl 1-(2,4-Difluoro-phenyl)-5-((4-tert-butyl-thiosemicarbazono)methyl)-1H-pyrazole-4-carboxylate;CID 27456;AKOS024458078;AKOS040744940;CCG-256208;AS-82733;ML194, >=98% (HPLC);HY-107537;CS-0028836;MLS-0300303.0001;5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid methyl ester;5-[(tert-butylthiocarbamoylhydrazono)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid methyl ester;methyl 1-[2,4-bis(fluoranyl)phenyl]-5-[(tert-butylcarbamothioylhydrazinylidene)methyl]pyrazole-4-carboxylate;methyl 5-((2-(tert-butylcarbamothioyl)hydrazineylidene)methyl)-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylate;Methyl 5-((2-(tert-butylcarbamothioyl)hydrazono)methyl)-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylate;Methyl5-((2-(tert-butylcarbamothioyl)hydrazono)methyl)-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylate

Chemical Property of methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate

Chemical Property:

• Solubility.: Soluble in DMSO
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 395.12275236
• Heavy Atom Count: 27
• Complexity: 572

Purity/Quality:

97% ^*data from raw suppliers

CID 2745687 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)NC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC
• Isomeric SMILES: CC(C)(C)NC(=S)N/N=C/C1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC
• Description: GPR35 is a G protein-coupled receptor that is activated by kynurenic acid and 2-acyl lysophosphatidic acids (e.g., 2-oleoyl lysophosphatidic acid). It is expressed predominantly on immune cells, the brain, and in the gastrointestinal tract. GPR35 is overexpressed in gastric cancer cells. CID-2745687 is a reversible, competitive antagonist of GPR35, blocking activation by the synthetic agonist pamoic acid with a Ki value of 12.8 nM. It less potently blocks activation of GPR35 by zaprinast (IC50 = 160 nM). It shows ~57-fold selectivity for GPR35 over the related receptor GPR55 (IC50 = 9.08 μM).
• Uses: CID 2745687 is used as a GPR35 antagonist, with potential application towards immune or gastrointestinal system regulation.